Degree Type

Dissertation

Date of Award

2013

Degree Name

Doctor of Philosophy

Department

Chemistry

First Advisor

Mark S. Gordon

Abstract

This dissertation is comprised of seven chapters: Chapter 1 provides the theoretical background of ab initio methods and density functional theory, which are relevant to the computational methodologies presented in the following chapters. Chapter 2 examines the anharmonicity associated with weakly bound metal cation dihydrogen complexes using the vibrational self-consistent field (VSCF) method and characterizes the interaction between a hydrogen molecule and a metal cation. Chapter 3 illustrates a study of molecular hydrogen clustering around the lithium cation and their accompanied vibrational anharmonicity employing VSCF. Chapter 4 provides a qualitative interpretation of solvent-induced shifts of amides and simulated electronic absorption spectra using the combined time-dependent density functional theory/effective fragment potential method (TDDFT/EFP). Chapter 5 elucidates an excited-state solvent assisted quadruple hydrogen atom transfer reaction of a coumarin derivative using micro solvated quantum mechanical (QM) water and macro solvated EFP water. Chapter 6 presents a dispersion correction to the QM-EFP1 interaction energy. Finally, a general conclusion of this dissertation work and prospective future direction are presented in Chapter 7.

Copyright Owner

Nuwan De Silva

Language

en

File Format

application/pdf

File Size

178 pages

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